UV-visible, 1H and 13C NMR spectroscopic studies on the interaction between protons or alkaline earth metal ions and the benzoate ion in acetonitrile

Masashi Hojo, Tadaharu Ueda, Michitaka Ike, Masato Kobayashi, Hiromi Nakai

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)

Abstract

The interaction between protons (H+) or alkaline earth metal ions (Mg2+, Ba2+) and the benzoate ion has been examined in acetonitrile by means of UV-visible, 1H and 13C NMR spectroscopy. The assignments of 13C NMR spectra for the benzoate ion (L-), benzoic acid (HL), and the protonated benzoic acid (H2L+) in acetonitrile were properly performed by means of theoretical calculations, including the influence of the acetonitrile solvent by using the self-consistent isodensity polarized continuum model and the polarized continuum model. It is demonstrated that "strong" interactions of alkaline earth metal ions (M2+ = Mg2+, Ba2+) with the benzoate ion (L-) lead to the formation of mono-charged species, ML+, as well as non-charged species, ML2, in acetonitrile solution: the strong ability in coordination for alkaline earth metal ions is verified.

Original languageEnglish
Pages (from-to)152-157
Number of pages6
JournalJournal of Molecular Liquids
Volume145
Issue number3
DOIs
Publication statusPublished - 2009 May 15

Keywords

  • Density functional theory
  • Hofmeister series
  • Magnesium benzoate
  • Protonated benzoic acid

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Spectroscopy
  • Physical and Theoretical Chemistry
  • Materials Chemistry

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